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Natural orbital iterations for the ground state of nitric oxide
Author(s) -
Kouba Joseph E.,
Öhrn Yngve
Publication year - 1971
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560050507
Subject(s) - dipole , ground state , yield (engineering) , atomic orbital , chemistry , molecular orbital , atomic physics , molecule , spin (aerodynamics) , moment (physics) , molecular physics , natural bond orbital , computational chemistry , physics , thermodynamics , quantum mechanics , organic chemistry , electron
Abstract A method for the use of natural orbital iterations in limited CI calculations is discussed. This method is then applied to the ground X 2 II state of the nitric oxide molecule at its experimental equilibrium internuclear separation to yield the total energy, dipole moment, spin densities at each nucleus, and approximate natural spin orbitals for this molecule.